S-(4-cyanophenyl) N,N-dimethylcarbamothioate

C10H10N2OS — CID 551601

IUPACS-(4-cyanophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(C#N)cc1
InChIInChI=1S/C10H10N2OS/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
InChIKeyUTLHYCJQJLXLTF-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.33
Rot. Bonds1

About S-(4-cyanophenyl) N,N-dimethylcarbamothioate

S-(4-cyanophenyl) N,N-dimethylcarbamothioate (PubChem CID 551601) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is S-(4-cyanophenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(4-cyanophenyl) N,N-dimethylcarbamothioate
PubChem CID551601
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC NameS-(4-cyanophenyl) N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(C#N)cc1
InChIInChI=1S/C10H10N2OS/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
InChIKeyUTLHYCJQJLXLTF-UHFFFAOYSA-N
XLogP2.33
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-cyanophenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(4-cyanophenyl) N,N-dimethylcarbamothioate (CID 551601) is S-(4-cyanophenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(4-cyanophenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(4-cyanophenyl) N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(C#N)cc1.
What is the InChIKey of S-(4-cyanophenyl) N,N-dimethylcarbamothioate?
The InChIKey is UTLHYCJQJLXLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3.
What are the key properties of S-(4-cyanophenyl) N,N-dimethylcarbamothioate?
S-(4-cyanophenyl) N,N-dimethylcarbamothioate has a molecular weight of 206.27 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-cyanophenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 551601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).